3-hydroxy-S-[2-(2-methoxyacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido

• ChemBase ID: 861933
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)COC)CCc2cc1)NCCC(O)C
• Canonical SMILES: COCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C16H24N2O5S/c1-12(19)5-7-17-24(21,22)15-4-3-13-6-8-18(10-14(13)9-15)16(20)11-23-2/h3-4,9,12,17,19H,5-8,10-11H2,1-2H3
• InChIKey: QSCYVSYBROTZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-[2-(2-methoxyacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1-sulfonamido
• Synonyms: N-(3-hydroxybutyl)-2-(methoxyacetyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37656587
• LogD (pH = 7.4): -0.3772972
• Log P: -0.37655652
• Molar Refractivity: 91.266 cm^3
• Polarizability: 35.87345 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.28
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6